7-(2-chloro-6-fluoroanilino)-N-(4-fluorophenyl)-2-methyl-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxamide

C22H14ClF2N5O2 — CID 67503471

IUPAC7-(2-chloro-6-fluoroanilino)-N-(4-fluorophenyl)-2-methyl-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxamide
SMILESCc1nc2c(o1)c(C(=O)Nc1ccc(F)cc1)cc1[nH]c(Nc3c(F)cccc3Cl)nc12
InChIInChI=1S/C22H14ClF2N5O2/c1-10-26-19-18-16(28-22(30-18)29-17-14(23)3-2-4-15(17)25)9-13(20(19)32-10)21(31)27-12-7-5-11(24)6-8-12/h2-9H,1H3,(H,27,31)(H2,28,29,30)
InChIKeyCDMMELQPNRWCRM-UHFFFAOYSA-N
MW453.84 g/mol
LogP5.94
Rot. Bonds4

About 7-(2-chloro-6-fluoroanilino)-N-(4-fluorophenyl)-2-methyl-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxamide

7-(2-chloro-6-fluoroanilino)-N-(4-fluorophenyl)-2-methyl-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxamide (PubChem CID 67503471) has the molecular formula C22H14ClF2N5O2 and a molecular weight of 453.84 g/mol. Its IUPAC name is 7-(2-chloro-6-fluoroanilino)-N-(4-fluorophenyl)-2-methyl-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxamide.

Molecular Properties

Compound Name7-(2-chloro-6-fluoroanilino)-N-(4-fluorophenyl)-2-methyl-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxamide
PubChem CID67503471
Molecular FormulaC22H14ClF2N5O2
Molecular Weight453.84 g/mol
Exact Mass453.08
IUPAC Name7-(2-chloro-6-fluoroanilino)-N-(4-fluorophenyl)-2-methyl-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxamide
SMILESCc1nc2c(o1)c(C(=O)Nc1ccc(F)cc1)cc1[nH]c(Nc3c(F)cccc3Cl)nc12
InChIInChI=1S/C22H14ClF2N5O2/c1-10-26-19-18-16(28-22(30-18)29-17-14(23)3-2-4-15(17)25)9-13(20(19)32-10)21(31)27-12-7-5-11(24)6-8-12/h2-9H,1H3,(H,27,31)(H2,28,29,30)
InChIKeyCDMMELQPNRWCRM-UHFFFAOYSA-N
XLogP5.94
TPSA95.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.84
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(2-chloro-6-fluoroanilino)-N-(4-fluorophenyl)-2-methyl-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxamide?
The IUPAC name of 7-(2-chloro-6-fluoroanilino)-N-(4-fluorophenyl)-2-methyl-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxamide (CID 67503471) is 7-(2-chloro-6-fluoroanilino)-N-(4-fluorophenyl)-2-methyl-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxamide.
What is the SMILES notation for 7-(2-chloro-6-fluoroanilino)-N-(4-fluorophenyl)-2-methyl-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxamide?
The canonical SMILES for 7-(2-chloro-6-fluoroanilino)-N-(4-fluorophenyl)-2-methyl-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxamide is Cc1nc2c(o1)c(C(=O)Nc1ccc(F)cc1)cc1[nH]c(Nc3c(F)cccc3Cl)nc12.
What is the InChIKey of 7-(2-chloro-6-fluoroanilino)-N-(4-fluorophenyl)-2-methyl-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxamide?
The InChIKey is CDMMELQPNRWCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF2N5O2/c1-10-26-19-18-16(28-22(30-18)29-17-14(23)3-2-4-15(17)25)9-13(20(19)32-10)21(31)27-12-7-5-11(24)6-8-12/h2-9H,1H3,(H,27,31)(H2,28,29,30).
What are the key properties of 7-(2-chloro-6-fluoroanilino)-N-(4-fluorophenyl)-2-methyl-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxamide?
7-(2-chloro-6-fluoroanilino)-N-(4-fluorophenyl)-2-methyl-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxamide has a molecular weight of 453.84 g/mol, XLogP of 5.94, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chloro-6-fluoroanilino)-N-(4-fluorophenyl)-2-methyl-6H-imidazo[4,5-e][1,3]benzoxazole-4-carboxamide is sourced from PubChem (CID 67503471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).